Hydrostatic and uniaxial compression studies of 1,3,5-triamino-2,4,6-trinitrobenzene using density functional theory withvan der Waals correction

Hydrostatic and uniaxial compressions of 1,3,5-triamino-2,4,6-trinitrobenzene were investigated using first-principles density functional theory with an empirical van der Waals correction. The equilibrium structural and elastic properties and the hydrostatic equation of state are in good agreement w...

Full description

Saved in:
Bibliographic Details
Published in:Journal of applied physics 2010-06, Vol.107 (11), p.113524-113524-6
Main Authors: Budzevich, M. M., Landerville, A. C., Conroy, M. W., Lin, Y., Oleynik, I. I., White, C. T.
Format: Article
Language:
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Hydrostatic and uniaxial compressions of 1,3,5-triamino-2,4,6-trinitrobenzene were investigated using first-principles density functional theory with an empirical van der Waals correction. The equilibrium structural and elastic properties and the hydrostatic equation of state are in good agreement with available experimental data. Physical properties such as the principal stresses, shear stresses, band gap, and the change in energy per atom as a function of compression ratio V / V 0 in the directions normal to the (100), (010), (001),(110), (101), (011), and (111) crystallographic planes were calculated, showing highly anisotropic behavior under uniaxial compressions.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.3361407